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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:47:04 UTC

Update Date

2021-09-26 23:11:03 UTC

HMDB ID

HMDB0255869

Secondary Accession Numbers

None

Metabolite Identification

Common Name

O-Succinylcarnitine

Description

O-succinylcarnitine belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Thus, O-succinylcarnitine is considered to be a fatty ester. Based on a literature review a small amount of articles have been published on O-succinylcarnitine. This compound has been identified in human blood as reported by (PMID: 31557052 ). O-succinylcarnitine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically O-Succinylcarnitine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0255869
     RDKit          3D
O-Succinylcarnitine
 37 36  0  0  0  0  0  0  0  0999 V2000
   -3.1269    2.0238    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599    0.6811    0.2710 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1468   -0.2275    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531    0.4696   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.8015    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -0.4388    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -1.4467   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -2.6617   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -2.7670    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -3.7153   -1.6769 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.9109   -0.0035   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -0.0362    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -0.4902    2.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.4445    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -0.5653   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -0.1552   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -0.8437   -1.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    0.9908   -0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    2.1291    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    2.2135    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    2.7561    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054   -1.2406    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469    0.1738    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -0.2319    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    1.1834   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664   -0.5306   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032    0.7420   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    1.3757   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327    1.4649    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -0.8184    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -1.8164   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -1.0590   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    1.4421    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    0.4194    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891   -1.5860   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -0.4983   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    1.8208   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 18 37  1  0
M  CHG  2   2   1  10  -1
M  END

  Mrv1652310061800332D          

 18 17  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
M  CHG  2  12   1  16  -1
M  END
> <DATABASE_ID>
HMDB0255869

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h8H,4-7H2,1-3H3,(H-,13,14,15,16)

> <INCHI_KEY>
HAEVNYBCYZZDFL-UHFFFAOYSA-N

> <FORMULA>
C11H19NO6

> <MOLECULAR_WEIGHT>
261.2717

> <EXACT_MASS>
261.121237345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.87796176485138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3-carboxypropanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-4.6215178908050785

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.323360316633482

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.631341988732754

> <JCHEM_PKA_STRONGEST_BASIC>
-7.062957248961382

> <JCHEM_POLAR_SURFACE_AREA>
103.73

> <JCHEM_REFRACTIVITY>
83.5301

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-carboxypropanoyl)oxy]-4-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255869
     RDKit          3D
O-Succinylcarnitine
 37 36  0  0  0  0  0  0  0  0999 V2000
   -3.1269    2.0238    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599    0.6811    0.2710 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1468   -0.2275    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531    0.4696   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.8015    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -0.4388    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -1.4467   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -2.6617   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -2.7670    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -3.7153   -1.6769 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.9109   -0.0035   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -0.0362    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -0.4902    2.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.4445    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -0.5653   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -0.1552   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -0.8437   -1.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    0.9908   -0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    2.1291    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    2.2135    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    2.7561    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054   -1.2406    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469    0.1738    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -0.2319    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    1.1834   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664   -0.5306   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032    0.7420   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    1.3757   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327    1.4649    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -0.8184    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -1.8164   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -1.0590   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    1.4421    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    0.4194    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891   -1.5860   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -0.4983   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    1.8208   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 18 37  1  0
M  CHG  2   2   1  10  -1
M  END

HEADER    PROTEIN                                 06-OCT-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-OCT-18         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.207  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.667  -1.540   0.000  0.00  0.00           N+1
HETATM   13  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O-1
HETATM   17  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4    5    9                                                       
CONECT    5    4   11                                                       
CONECT    6    8   10                                                       
CONECT    7    8   12                                                       
CONECT    8    6    7   18                                                  
CONECT    9    4   13   14                                                  
CONECT   10    6   15   16                                                  
CONECT   11    5   17   18                                                  
CONECT   12    1    2    3    7                                             
CONECT   13    9                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0255869
HETATM    1  C1  UNL     1      -3.127   2.024   0.685  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.660   0.681   0.271  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -3.147  -0.228   1.249  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.353   0.470  -1.015  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.260   0.802   0.104  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.426  -0.439   0.171  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.727  -1.447  -0.880  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.106  -2.662  -0.789  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.952  -2.767   0.117  1.00  0.00           O  
HETATM   10  O2  UNL     1      -0.005  -3.715  -1.677  1.00  0.00           O1-
HETATM   11  O3  UNL     1       0.911  -0.003  -0.049  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.930  -0.036   0.852  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.702  -0.490   2.009  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.318   0.445   0.525  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.949  -0.565  -0.434  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.328  -0.155  -0.806  1.00  0.00           C  
HETATM   17  O5  UNL     1       5.977  -0.844  -1.601  1.00  0.00           O  
HETATM   18  O6  UNL     1       5.850   0.991  -0.250  1.00  0.00           O  
HETATM   19  H1  UNL     1      -4.181   2.129   0.373  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.955   2.213   1.752  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.537   2.756   0.116  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.405  -1.241   0.889  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.147   0.174   1.606  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.522  -0.232   2.153  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.187   1.183  -1.149  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.766  -0.531  -1.106  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.603   0.742  -1.788  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.075   1.376  -0.832  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.833   1.465   0.915  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.459  -0.818   1.200  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.778  -1.816  -0.724  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.598  -1.059  -1.912  1.00  0.00           H  
HETATM   33  H15 UNL     1       3.266   1.442   0.057  1.00  0.00           H  
HETATM   34  H16 UNL     1       3.918   0.419   1.463  1.00  0.00           H  
HETATM   35  H17 UNL     1       3.889  -1.586  -0.035  1.00  0.00           H  
HETATM   36  H18 UNL     1       3.365  -0.498  -1.407  1.00  0.00           H  
HETATM   37  H19 UNL     1       5.288   1.821  -0.055  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4    5
CONECT    3   22   23   24
CONECT    4   25   26   27
CONECT    5    6   28   29
CONECT    6    7   11   30
CONECT    7    8   31   32
CONECT    8    9    9   10
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   33   34
CONECT   15   16   35   36
CONECT   16   17   17   18
CONECT   18   37
END

HMDB0255869
     RDKit          3D
O-Succinylcarnitine
 37 36  0  0  0  0  0  0  0  0999 V2000
   -3.1269    2.0238    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599    0.6811    0.2710 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1468   -0.2275    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531    0.4696   -1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.8015    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -0.4388    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -1.4467   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -2.6617   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525   -2.7670    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -3.7153   -1.6769 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.9109   -0.0035   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -0.0362    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -0.4902    2.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.4445    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485   -0.5653   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -0.1552   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -0.8437   -1.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    0.9908   -0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    2.1291    0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    2.2135    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    2.7561    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054   -1.2406    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469    0.1738    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -0.2319    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870    1.1834   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664   -0.5306   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032    0.7420   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    1.3757   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327    1.4649    0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -0.8184    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -1.8164   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -1.0590   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    1.4421    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    0.4194    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891   -1.5860   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -0.4983   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    1.8208   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 18 37  1  0
M  CHG  2   2   1  10  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-[(3-Carboxypropanoyl)oxy]-4-(trimethylammonio)butanoate	ChEBI
Succinylcarnitine	ChEBI
3-[(3-Carboxypropanoyl)oxy]-4-(trimethylammonio)butanoic acid	Generator

Chemical Formula

C₁₁H₁₉NO₆

Average Molecular Weight

261.2717

Monoisotopic Molecular Weight

261.121237345

IUPAC Name

3-[(3-carboxypropanoyl)oxy]-4-(trimethylazaniumyl)butanoate

Traditional Name

3-[(3-carboxypropanoyl)oxy]-4-(trimethylammonio)butanoate

CAS Registry Number

Not Available

SMILES

C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCC(O)=O

InChI Identifier

InChI=1S/C11H19NO6/c1-12(2,3)7-8(6-10(15)16)18-11(17)5-4-9(13)14/h8H,4-7H2,1-3H3,(H-,13,14,15,16)

InChI Key

HAEVNYBCYZZDFL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Acyl carnitines

Alternative Parents

Substituents

Acyl-carnitine
Tricarboxylic acid or derivatives
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organic salt
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

O-acylcarnitine (CHEBI:73034 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.1	ALOGPS
logP	-4.6	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	103.73 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	83.53 m³·mol⁻¹	ChemAxon
Polarizability	25.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	157.453	30932474
DeepCCS	[M-H]-	155.171	30932474
DeepCCS	[M-2H]-	188.41	30932474
DeepCCS	[M+Na]+	163.483	30932474
AllCCS	[M+H]+	160.2	32859911
AllCCS	[M+H-H2O]+	157.3	32859911
AllCCS	[M+NH4]+	163.0	32859911
AllCCS	[M+Na]+	163.8	32859911
AllCCS	[M-H]-	165.1	32859911
AllCCS	[M+Na-2H]-	166.0	32859911
AllCCS	[M+HCOO]-	167.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
O-Succinylcarnitine	C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCC(O)=O	3008.0	Standard polar	33892256
O-Succinylcarnitine	C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCC(O)=O	1366.9	Standard non polar	33892256
O-Succinylcarnitine	C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCC(O)=O	1835.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinylcarnitine GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9400000000-b38b8226bf41b31c6b45	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinylcarnitine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9110000000-19f8f3aad89aa9e9a3ee	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinylcarnitine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - O-Succinylcarnitine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28639166

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71464481

PDB ID

Not Available

ChEBI ID

73034

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for O-Succinylcarnitine (HMDB0255869)

MOL for HMDB0255869 (O-Succinylcarnitine)

3D MOL for HMDB0255869 (O-Succinylcarnitine)

3D SDF for HMDB0255869 (O-Succinylcarnitine)

3D-SDF for HMDB0255869 (O-Succinylcarnitine)

PDB for HMDB0255869 (O-Succinylcarnitine)

3D PDB for HMDB0255869 (O-Succinylcarnitine)

SMILES for HMDB0255869 (O-Succinylcarnitine)

INCHI for HMDB0255869 (O-Succinylcarnitine)

Structure for HMDB0255869 (O-Succinylcarnitine)

3D Structure for HMDB0255869 (O-Succinylcarnitine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra